(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C18H23N3O3 — CID 146115594

IUPAC(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(C)CCOc3ccccc3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C18H23N3O3/c1-12-11-15-16(13(2)24-12)19-20-17(15)18(22)21(3)9-10-23-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyNEWXDXLPUKQKQH-OLZOCXBDSA-N
MW329.40 g/mol
LogP2.58
Rot. Bonds5

About (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146115594) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146115594
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(C)CCOc3ccccc3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C18H23N3O3/c1-12-11-15-16(13(2)24-12)19-20-17(15)18(22)21(3)9-10-23-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyNEWXDXLPUKQKQH-OLZOCXBDSA-N
XLogP2.58
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146115594) is (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)N(C)CCOc3ccccc3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is NEWXDXLPUKQKQH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-11-15-16(13(2)24-12)19-20-17(15)18(22)21(3)9-10-23-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146115594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).